TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.062 | 3.912 eV |
| ▸ | S2 | Bu | 0.451 | 4.043 eV |
| ▸ | S3 | Ag | 0.000 | 4.049 eV |
| ▸ | S4 | Ag | 0.000 | 4.269 eV |
| ▸ | S5 | Bu | 3.712 | 4.326 eV |
| ▸ | S6 | Bg | 0.000 | 4.796 eV |
| ▸ | S7 | Bu | 0.123 | 4.825 eV |
| ▸ | S8 | Ag | 0.000 | 4.876 eV |
| ▸ | S9 | Ag | 0.000 | 4.958 eV |
| ▸ | S10 | Au | 0.000 | 5.054 eV |
| ▸ | S11 | Bg | 0.000 | 5.054 eV |
| ▸ | S12 | Bu | 0.298 | 5.096 eV |
| ▸ | S13 | Ag | 0.000 | 5.106 eV |
| ▸ | S14 | Bu | 0.162 | 5.159 eV |
| ▸ | S15 | Au | 0.000 | 5.301 eV |
| ▸ | S16 | Ag | 0.000 | 5.412 eV |
| ▸ | S17 | Bu | 0.153 | 5.459 eV |
| ▸ | S18 | Bg | 0.002 | 5.464 eV |
| ▸ | S19 | Au | 0.006 | 5.464 eV |
| ▸ | S20 | Bu | 0.248 | 5.545 eV |
| ▸ | S21 | Bg | 0.000 | 5.554 eV |
| ▸ | S22 | Ag | 0.000 | 5.564 eV |
| ▸ | S23 | Au | 0.000 | 5.593 eV |
| ▸ | S24 | Bg | 0.000 | 5.661 eV |
| ▸ | S25 | Ag | 0.000 | 5.706 eV |
| ▸ | S26 | Bu | 0.028 | 5.743 eV |
| ▸ | S27 | Ag | 0.000 | 5.799 eV |
| ▸ | S28 | Bu | 0.020 | 5.825 eV |
| ▸ | S29 | Ag | 0.000 | 5.828 eV |
| ▸ | S30 | Bu | 0.031 | 5.951 eV |
| ▸ | S31 | Au | 0.000 | 5.986 eV |
| ▸ | S32 | Bu | 0.234 | 6.071 eV |
| ▸ | S33 | Ag | 0.000 | 6.123 eV |
| ▸ | S34 | Ag | 0.000 | 6.205 eV |
| ▸ | S35 | Bg | 0.000 | 6.232 eV |
| ▸ | S36 | Au | 0.000 | 6.259 eV |
| ▸ | S37 | Ag | 0.000 | 6.282 eV |
| ▸ | S38 | Bu | 0.400 | 6.288 eV |
| ▸ | S39 | Bu | 0.114 | 6.343 eV |
| ▸ | S40 | Ag | 0.000 | 6.349 eV |
| ▸ | S41 | Bu | 0.004 | 6.448 eV |
| ▸ | S42 | Ag | 0.000 | 6.460 eV |
| ▸ | S43 | Ag | 0.000 | 6.539 eV |
| ▸ | S44 | Bu | 0.008 | 6.565 eV |
| ▸ | S45 | Bg | 0.000 | 6.580 eV |
| ▸ | S46 | Bu | 0.017 | 6.641 eV |
| ▸ | S47 | Ag | 0.000 | 6.683 eV |
| ▸ | S48 | Au | 0.000 | 6.705 eV |
| ▸ | S49 | Bu | 0.019 | 6.757 eV |
| ▸ | S50 | Ag | 0.000 | 6.793 eV |
| ▸ | S51 | Bu | 0.296 | 6.825 eV |
| ▸ | S52 | Bg | 0.000 | 6.862 eV |
| ▸ | S53 | Ag | 0.000 | 6.876 eV |
| ▸ | S54 | Au | 0.008 | 6.887 eV |
| ▸ | S55 | Bu | 0.244 | 6.980 eV |
| ▸ | S56 | Ag | 0.000 | 6.981 eV |
| ▸ | S57 | Bg | 0.000 | 7.032 eV |
| ▸ | S58 | Bu | 0.065 | 7.059 eV |
| ▸ | S59 | Au | 0.003 | 7.063 eV |
| ▸ | S60 | Au | 0.002 | 7.090 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -80976.58
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 20:50:10
Added 2026-09-15 08:53:47
Legacy ID None
System
Full Name 4-Fluoro-3-[17-(4-fluoro-3-pyridinyl)-7,11,18,22-tetrathiahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaen-6-yl]pyridine
Short Name CID138554877
PubChem CID 138554877
Formula C28H12F2N2S4
Mass 542.7 u
Point Group C2h
Orientation yx
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 2197 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix